NPASS drugs

Drug Information

Drug ID:	NPD192
Drug Name:	Tezacitabine
Molecular Formula:	C10H12FN3O4
Canonical SMILES:	OC[C@H]1O[C@H](/C(=C/F)/[C@@H]1O)n1ccc(=N)nc1O
Standard InCHI:	"InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1"
Standard InCHIKey:	GFFXZLZWLOBBLO-ASKVSEFXSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD192

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	103997
0.1-0.2	106657
0.2-0.3	1048
0.3-0.4	25
0.4-0.5	7
0.5-0.6	5
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6182	NPC480848
Remote Similarity	0.5926	NPC62927
Remote Similarity	0.5818	NPC229249
Remote Similarity	0.5818	NPC140420
Remote Similarity	0.5357	NPC487916
Remote Similarity	0.5161	NPC280946

Drug Structure

NPD192 OpenBabel08201723122D 22 23 0 0 1 0 0 0 0 0999 V2000 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -3.1418 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 -1.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -2.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 4 1 1 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 6 0 0 0 9 14 1 1 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000918
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6435808
ChEBI
CAS Number

Drug Properties

Molecular Weight	257.08
ALogP	-1.7698
MLogP	1.68
XLogP	0.155
HDA	7
HBD	4
Rotatable Bonds	6
TPSA	109.37
RO5 Violation	0